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canSAR1131586
FEATURES
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NAMES
    SMILES
    CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
    InChI
    InChI=1S/C131H163N31O20/c1-73(2)115(161-114(166)72-147-117(168)90(136)64-113(138)165)130(181)152-102(49-50-112(137)164)131(182)162-55-25-44-111(162)129(180)160-110(63-81-71-146-97-39-16-9-32-89(81)97)128(179)154-104(56-74-45-47-82(163)48-46-74)122(173)149-100(42-19-23-53-134)120(171)156-108(61-79-69-144-95-37-14-7-30-87(79)95)126(177)159-106(59-77-67-142-93-35-12-5-28-85(77)93)124(175)151-101(43-20-24-54-135)121(172)157-109(62-80-70-145-96-38-15-8-31-88(80)96)127(178)158-105(58-76-66-141-92-34-11-4-27-84(76)92)123(174)150-98(40-17-21-51-132)118(169)148-99(41-18-22-52-133)119(170)155-107(60-78-68-143-94-36-13-6-29-86(78)94)125(176)153-103(116(139)167)57-75-65-140-91-33-10-3-26-83(75)91/h3-16,26-39,45-48,65-71,73,90,98-111,115,140-146,163H,17-25,40-44,49-64,72,132-136H2,1-2H3,(H2,137,164)(H2,138,165)(H2,139,167)(H,147,168)(H,148,169)(H,149,173)(H,150,174)(H,151,175)(H,152,181)(H,153,176)(H,154,179)(H,155,170)(H,156,171)(H,157,172)(H,158,178)(H,159,177)(H,160,180)(H,161,166)/t90-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,115-/m0/s1
    MOLECULAR FORMULA
    C131H163N31O20
    CROSS REFERENCES
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    canSAR1131586

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2490.27
    AlogP 3.02
    HBond donors 39
    HBond acceptors 51
    Atoms 345
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1131586.